| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | original03-18 |
| ICSD id of parent bulk structure | ICSD 651463 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.254 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.182 |
| Band gap (HSE06) [eV] | 2.202 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 46 |
| Layer group | pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Space group (bulk in AA-stacking) | Pmmn |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Zr2S6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 18.927 |
| Thickness [Å] | 5.906 |
| Zr2S6 (2ZrS3-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.25 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| ZrS2 (1ZrS2-1) | -1.59 eV/atom |
| Zr2S4 (2ZrS2-1) | -1.52 eV/atom |
| Zr2S4 (2ZrS2-2) | -1.40 eV/atom |
| ZrS2 (1ZrS2-2) | -1.40 eV/atom |
| ZrS2 (1ZrS2-3) | -1.28 eV/atom |
| Zr2S6, (2ZrS3-1) | -1.25 eV/atom |
| S2Zr3 (1S2Zr3-1) | -1.24 eV/atom |
| S2Zr2 (2SZr-1) | -1.15 eV/atom |
| S2Zr2 (2SZr-2) | -1.03 eV/atom |
| S2Zr2 (2SZr-3) | -0.96 eV/atom |
| S2Zr2 (2SZr-4) | -0.93 eV/atom |
| S2Zr2 (2SZr-5) | -0.91 eV/atom |
| Zr2S10 (2ZrS5-1) | -0.70 eV/atom |
| S2 (2S-1) | 0.45 eV/atom |
| S2 (2S-2) | 0.62 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | 1.39 | -3.55 | -0.00 |
| X | -0.55 | -6.97 | 0.00 |
| S | -1.30 | 0.97 | -0.24 |
| Y | -2.30 | 1.02 | -0.00 |
| kVBM | 1.39 | -3.55 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | -0.57 | 6.50 | 0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | 0.82 | 2.95 | -0.00 |
| X | -0.56 | 2.60 | -0.00 |
| S | -1.50 | -0.69 | 0.03 |
| Y | -0.42 | -7.06 | -0.00 |
| kCBM | 0.82 | 2.95 | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 79.69 | 14.84 | -0.00 |
| yy | 17.75 | 125.81 | -0.00 |
| xy | 0.00 | 0.00 | 51.85 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 51.85 N/m |
| Eigenvalue 1 | 74.55 N/m |
| Eigenvalue 2 | 130.95 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.182 |
| Direct band gap (PBE) | 1.190 |
| Valence band maximum wrt. vacuum (PBE) | -6.023 |
| Conduction band minimum wrt. vacuum (PBE) | -4.841 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.202 |
| Direct band gap (HSE06) | 2.202 |
| Valence band maximum wrt. vacuum (HSE06) | -6.535 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.332 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.31 m0 |
| Max eff. mass | 1.45 m0 |
| DOS eff. mass | 0.67 m0 |
| Crystal coordinates | [-0.206, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 27.1 meV |
| Distance to barrier | > 0.0172 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.36 m0 |
| Max eff. mass | 1.21 m0 |
| DOS eff. mass | 0.66 m0 |
| Crystal coordinates | [-0.000, -0.000] |
| Warping parameter | 0.001 |
| Barrier height | > 35.8 meV |
| Distance to barrier | > 0.0172 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 2.65 | -0.00 | 0.00 |
| Py | -0.00 | 5.67 | -0.00 |
| Pz | 0.00 | 0.00 | 0.56 |
| ZSij | ux | uy | uz |
| Px | -2.09 | 0.00 | -0.00 |
| Py | 0.00 | -2.47 | -0.00 |
| Pz | -0.00 | -0.00 | -0.29 |
| ZSij | ux | uy | uz |
| Px | -0.28 | -0.00 | 0.08 |
| Py | -0.00 | -1.60 | 0.00 |
| Pz | 0.18 | -0.00 | -0.14 |
| ZSij | ux | uy | uz |
| Px | -0.28 | 0.00 | -0.08 |
| Py | 0.00 | -1.60 | 0.00 |
| Pz | -0.18 | -0.00 | -0.14 |
| ZZrij | ux | uy | uz |
| Px | 2.65 | -0.00 | 0.00 |
| Py | -0.00 | 5.67 | -0.00 |
| Pz | 0.00 | 0.00 | 0.56 |
| ZSij | ux | uy | uz |
| Px | -2.09 | 0.00 | -0.00 |
| Py | 0.00 | -2.47 | -0.00 |
| Pz | -0.00 | -0.00 | -0.29 |
| ZSij | ux | uy | uz |
| Px | -0.28 | -0.00 | 0.08 |
| Py | -0.00 | -1.60 | 0.00 |
| Pz | 0.18 | 0.00 | -0.14 |
| ZSij | ux | uy | uz |
| Px | -0.28 | 0.00 | -0.08 |
| Py | 0.00 | -1.60 | 0.00 |
| Pz | -0.18 | -0.00 | -0.14 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 2.00 |
| 1 | Zr | 2.00 |
| 2 | S | -1.07 |
| 3 | S | -1.07 |
| 4 | S | -0.46 |
| 5 | S | -0.47 |
| 6 | S | -0.47 |
| 7 | S | -0.46 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.424 |
| Interband polarizability (y) [Å] | 5.284 |
| Interband polarizability (z) [Å] | 0.557 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.39 |
| Phonons only (y) | 5.56 |
| Phonons only (z) | 0.03 |
| Total (phonons + electrons) (x) | 5.81 |
| Total (phonons + electrons) (y) | 10.85 |
| Total (phonons + electrons) (z) | 0.59 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ZrS3-1 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Zr2S6 |
| Reduced formula | ZrS3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 18.927 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrS3/Zr2S6-ca713875183d |
| Old uid | Zr2S6-ca713875183d |
| Space group (bulk in AA-stacking) | Pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 46 |
| Layer group | pmmn |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 5.906 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.182 |
| Direct band gap (PBE) [eV] | 1.190 |
| gap_dir_nosoc | 1.201 |
| Vacuum level [eV] | 4.910 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.432 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.023 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.841 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.202 |
| Direct band gap (HSE06) [eV] | 2.202 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.433 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.535 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.332 |
| Interband polarizability (x) [Å] | 4.424 |
| Interband polarizability (y) [Å] | 5.284 |
| Interband polarizability (z) [Å] | 0.557 |
| Static polarizability (phonons) (x) [Å] | 1.387 |
| Static polarizability (phonons + electrons) (x) [Å] | 5.811 |
| Static polarizability (phonons) (y) [Å] | 5.563 |
| Static polarizability (phonons + electrons) (y) [Å] | 10.847 |
| Static polarizability (phonons) (z) [Å] | 0.028 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.585 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -49.304 |
| ICSD id of parent bulk structure | ICSD 651463 |
| Magnetic | No |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.254 |
